Related papers: Density-functional study of defects in two-dimensi…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
Two-dimensional nematics possess peculiar properties that have been studied recently using computer simulation and various theoretical models. Here we review our own contribution to the field using density-functional theory, and present…
We use molecular dynamics to study the ordering of a nematic liquid crystal around a spherical particle or droplet. Homeotropic boundary conditions and strong anchoring create a hedgehog director configuration on the particle surface and in…
Using computer simulations we investigate the microscopic structure of the singular director field within a nematic droplet. As a theoretical model for nematic liquid crystals we take hard spherocylinders. To induce an overall topological…
Starting from a general classical model of many interacting particles we present a well defined step by step procedure to derive the continuum-mechanics equations of nonlinear elasticity theory with fluctuations which describe the…
To enhance the understanding of the behavior of active nematic, it is important to understand the behavior of topological defects. In this paper, we study the configuration of topological defects of a two-dimensional active nematic around a…
A nematic liquid crystal confined to the surface of a sphere exhibits topological defects of total charge $+2$ due to the topological constraint. In equilibrium, the nematic field forms four $+1/2$ defects, located at the corners of a…
Understanding the nanoscale effects controlling the dynamics of a contact line -- defined as the line formed at the junction of two fluid phases and a solid -- has been a longstanding problem in fluid mechanics pushing experimental and…
Using Monte Carlo simulation, we study a fluid of two-dimensional hard rods inside a small circular cavity bounded by a hard wall, from the dilute regime to the high-density, layering regime. Both planar and homeotropic anchoring of the…
The structure of a molecular liquid, in both the nematic liquid crystalline and isotropic phases, around a cylindrical macroparticle, is studied using density functional theory. In the nematic phase the structure of the fluid is highly…
A geometry-based density functional theory is presented for mixtures of hard spheres, hard needles and hard platelets; both the needles and the platelets are taken to be of vanishing thickness. Geometrical weight functions that are…
Topological defects play a central role in the formation and organization of various biological systems. Historically, such nonequilibrium defects have been mainly studied in the context of homogeneous active nematics. Phase-separated…
Using classical density functional theory, we study the behavior of dimers, i.e. hard rods of length $L=2$, on a two-dimensional cubic lattice. For deriving a free energy functional, we employ Levy's prescription which is based on the…
Present work is a theoretical study on the stability of the thermotropic biaxial nematic liquid crystal phase in model systems. Its main aim is to present the phase diagrams of spatially uniform liquid mesophases and to identify the…
Topological defects are ubiquitous on surfaces with orientational order fields. Here, we study equilibrium states generated by the feedback between geometry and nematic order on fluid membranes with an integer topological defect. When the…
We show that back-flow, the coupling between the order parameter and the velocity fields, has a significant effect on the motion of defects in nematic liquid crystals. In particular the defect speed can depend strongly on the topological…
We present a brief review of the classical density functional theory of atomic and molecular fluids. We focus on the application of the theory to the determination of the solvation properties of arbitrary molecular solutes in arbitrary…
We describe a numerical investigation of a continuum model of an active nematic, concentrating on the regime of active turbulence. Results are presented for the effect of three parameters, activity, elastic constant and rotational diffusion…
Properties of hcp-Ti such as elastic constants, stacking faults and gamma-surfaces are computed using Density Functional Theory (DFT) and two central force Embedded Atom interaction Models (EAM). The results are compared to previously…
Density functional theory stems from the Hohenberg-Kohn-Sham-Mermin (HKSM) theorem in the grand canonical ensemble (GCE). However, as recent work shows, although its extension to the canonical ensemble (CE) is not straightforward, work in…